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Control over accumulating MD quantities #1388
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bhourahine
commented
Feb 6, 2024
•
edited
edited
- Control over accumulating MD quantities from input and added Delta-SCC excitation energies to md.out
- In several cases, the non-spin-purified data was written, or provided to some geometry drivers.
- Marked Delta-SCC runs as not providing electronic entropy (at the moment)
- Options for band structure, forces and charge accumulation during MD
- Also rationalise use of the eigenvalue test for solvers.
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #1388 +/- ##
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- Coverage 70.84% 70.78% -0.06%
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Files 231 231
Lines 44186 44220 +34
==========================================
- Hits 31303 31301 -2
- Misses 12883 12919 +36 ☔ View full report in Codecov by Sentry. |
closes #1378 |
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Looks good so far, but I want to test things locally before approving it.
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See comments, but otherwise ready to go from my side. Shall we add this to at least one periodic (e.g. md/Si_8) and one non-periodic (e.g. md/H3) regression test case? It would verify that the block can be parsed, even though the actual values remain untested.
Control over accumulating MD quantities from input and added excitation energies to md.out In several cases, the non-spin-purified data was written, or provided to some geometry drivers. Options for band structure, forces and charge accumulation during MD. Also rationalise use of the eigenvalue test for solvers. Co-authored-by: Tammo van der Heide <vanderhe@uni-bremen.de>